2.9k citations · 6.4k across the 10 of their papers we have counts for
10 papers
Conventional high-temperature superconductivity in metallic, covalently bonded, binary-guest C-B clathrates
Nisha Geng, Katerina P. Hilleke, Li Zhu +3
Inspired by the synthesis of XB3C3 (X= Sr, La) compounds in the bipartite sodalite clathrate structure, density functional theory (DFT) calculations are performed on members of thi…
Stable Polar Oxynitrides through Epitaxial Strain
Li Zhu, Hiroyuki Takenaka, R. E. Cohen
We investigate energetically favorable structures of ABON oxynitrides as functions of pressure and strain via swarm-intelligence-based structure prediction methods, DFT lattice…
Prediction of an Extended Ferroelectric Clathrate
Li Zhu, Timothy A. Strobel, R. E. Cohen
Using first-principles calculations, we predict a lightweight room-temperature ferroelectric carbon-boron framework in a host/guest clathrate structure. This ferroelectric clathrat…
Phase Transition Pathway Sampling via Swarm Intelligence and Graph Theory
Li Zhu, R. E. Cohen, Timothy A. Strobel
The prediction of reaction pathways for solid-solid transformations remains a key challenge. Here, we develop a pathway sampling method via swarm intelligence and graph theory, and…
Superconductivity in SrB3C3 clathrate
Li Zhu, Hanyu Liu, Maddury Somayazulu +12
We predict superconductivity for the carbon-boron clathrate SrB3C3 at 27-43 K for Coulomb pseudopotential (mu*) values between 0.17 and 0.10 using first-principles calculations wit…
Xenon Reacts with Iron at the Conditions of the Earth's Core
Li Zhu, Hanyu Liu, Chris J. Pickard +2
Studies of the Earth's atmosphere have shown that more than 90% of xenon (Xe) is depleted compared with its abundance in chondritic meteorites. This long-standing missing Xe parado…
CALYPSO: a method for crystal structure prediction
Yanchao Wang, Jian Lv, Li Zhu +1
We have developed a software package CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) to predict the energetically stable/metastable crystal structures of materi…
Room-Temperature Structures of Solid Hydrogen at High Pressures
Hanyu Liu, Li Zhu, Wenwen Cui +1
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-press…
Spiral Chain O4 Form of Dense Oxygen
Li Zhu, Ziwei Wang, Yanchao Wang +3
Oxygen is in many ways a unique element: the only known diatomic molecular magnet and the capability of stabilization of the hitherto unexpected O8 cluster structure in its solid f…
Crystal Structure Prediction via Particle Swarm Optimization
Yanchao Wang, Jian Lv, Li Zhu +1
We have developed a powerful method for crystal structure prediction from "scratch" through particle swarm optimization (PSO) algorithm within the evolutionary scheme. PSO techniqu…